(E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one

C10H12FN3O — CID 176702359

IUPAC(E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one
SMILESO=C(/C=C/CF)N1CCn2nccc2C1
InChIInChI=1S/C10H12FN3O/c11-4-1-2-10(15)13-6-7-14-9(8-13)3-5-12-14/h1-3,5H,4,6-8H2/b2-1+
InChIKeyHYCUKZHEYKDNOZ-OWOJBTEDSA-N
MW209.22 g/mol
LogP0.75
Rot. Bonds2

About (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one

(E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one (PubChem CID 176702359) has the molecular formula C10H12FN3O and a molecular weight of 209.22 g/mol. Its IUPAC name is (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one
PubChem CID176702359
Molecular FormulaC10H12FN3O
Molecular Weight209.22 g/mol
Exact Mass209.10
IUPAC Name(E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one
SMILESO=C(/C=C/CF)N1CCn2nccc2C1
InChIInChI=1S/C10H12FN3O/c11-4-1-2-10(15)13-6-7-14-9(8-13)3-5-12-14/h1-3,5H,4,6-8H2/b2-1+
InChIKeyHYCUKZHEYKDNOZ-OWOJBTEDSA-N
XLogP0.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one?
The IUPAC name of (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one (CID 176702359) is (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one.
What is the SMILES notation for (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one?
The canonical SMILES for (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one is O=C(/C=C/CF)N1CCn2nccc2C1.
What is the InChIKey of (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one?
The InChIKey is HYCUKZHEYKDNOZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H12FN3O/c11-4-1-2-10(15)13-6-7-14-9(8-13)3-5-12-14/h1-3,5H,4,6-8H2/b2-1+.
What are the key properties of (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one?
(E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one has a molecular weight of 209.22 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-4-fluorobut-2-en-1-one is sourced from PubChem (CID 176702359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).